search

davpoolechem / JuliaChem.jl

A research-grade quantum chemistry program written in Julia
MIT License
63 stars 14 forks source link

Libint Implementation #21

Closed davpoolechem closed 4 years ago

davpoolechem commented 4 years ago

Replaces SIMINT with Libint as the integral backend driver for JuliaChem. The code, ERI interface, and Travis CI script have all been updated to reflect this change.

codecov-commenter commented 4 years ago

Codecov Report

Merging #21 into development will decrease coverage by 9.67%. The diff coverage is 64.00%.

Impacted file tree graph

@@               Coverage Diff               @@
##           development      #21      +/-   ##
===============================================
- Coverage        87.46%   77.79%   -9.68%     
===============================================
  Files               12       13       +1     
  Lines              710      797      +87     
===============================================
- Hits               621      620       -1     
- Misses              89      177      +88
Impacted Files Coverage Δ
src/grad/JCGrad.jl 0.00% <0.00%> (ø)
src/modules/MolStructs.jl 87.50% <ø> (-12.50%) :arrow_down:
src/rhf/RHFSCF.jl 75.96% <86.66%> (-7.27%) :arrow_down:
src/rhf/RHFHelpers.jl 83.73% <89.47%> (-8.70%) :arrow_down:
src/basis/JCBasis.jl 100.00% <100.00%> (ø)
src/modules/BasisStructs.jl 74.62% <100.00%> (-16.61%) :arrow_down:
src/rhf/JCRHF.jl 94.11% <100.00%> (+3.64%) :arrow_up:
src/runtime/JCRuntime.jl 80.00% <100.00%> (+2.22%) :arrow_up:
... and 9 more